Investigating the Role of Solvent in the Formation of Vacancies on Ibuprofen Crystal Facets.
Journal
Crystal growth & design
ISSN: 1528-7483
Titre abrégé: Cryst Growth Des
Pays: United States
ID NLM: 101261892
Informations de publication
Date de publication:
04 May 2022
04 May 2022
Historique:
received:
20
12
2021
revised:
01
04
2022
entrez:
9
5
2022
pubmed:
10
5
2022
medline:
10
5
2022
Statut:
ppublish
Résumé
Surface defects play a crucial role in the process of crystal growth, as incorporation of growth units generally takes place on undercoordinated sites on the growing crystal facet. In this work, we use molecular simulations to obtain information on the role of the solvent in the roughening of three morphologically relevant crystal faces of form I of racemic ibuprofen. To this aim, we devise a computational strategy to evaluate the energetic cost associated with the formation of a surface vacancy for a set of ten solvents, covering a range of polarities and hydrogen bonding propensities. We find that the mechanism as well as the work of defect formation are markedly solvent and facet dependent. Based on Mean Force Integration and Well Tempered Metadynamics, the methodology developed in this work has been designed with the aim of capturing solvent effects at the atomistic scale while maintaining the computational efficiency necessary for implementation in high-throughput in-silico screenings of crystallization solvents.
Identifiants
pubmed: 35529061
doi: 10.1021/acs.cgd.1c01479
pmc: PMC9073942
doi:
Types de publication
Journal Article
Langues
eng
Pagination
3034-3041Informations de copyright
© 2022 The Authors. Published by American Chemical Society.
Déclaration de conflit d'intérêts
The authors declare no competing financial interest.
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